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The quenching processes of the Na(3p) + H2 ā Na(3s) + H2 reaction studied using the time-dependent wave packet method.
- Source :
-
Molecular Physics . Jun2022, Vol. 120 Issue 12, p1-8. 8p. - Publication Year :
- 2022
-
Abstract
- The quenching reaction Na(3p) + H2 ā Na(3s) + H2 calculations were performed using the time-dependent wave packet method based on the nonadiabatic potential energy surface (PES) reported by Wang et al. The dynamical properties, such as reaction probability, integral cross-section and rate constants, are calculated at the state-to-state level of theory and compared with the reaction and non-reaction processes. The results indicated that the potential well on the V22 PES has a great influence on the oscillation structures on the reaction probability. In addition, the vibrational state-resolved reaction probability and integral cross-section show that the products are mainly distributed in the vibrationally excited state of Na(3s) + H2 (vā² = 3). The quenching efficiency increases slightly with the increase of temperature. The quenching reaction Na(3p) + H2 ā Na(3s) + H2 is studied using the quantum mechanical method, and the dynamics properties, such as reaction probability, integral cross-section and rate constant, are reported. The oscillation structures on the reaction probability curves are analysed in detail. The vibrational state distribution of the product is reported. [ABSTRACT FROM AUTHOR]
- Subjects :
- *WAVE packets
*POTENTIAL energy surfaces
*EXCITED states
*POTENTIAL well
Subjects
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 120
- Issue :
- 12
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 158177489
- Full Text :
- https://doi.org/10.1080/00268976.2022.2083713